CID 9579295

D-methionine, n-[[[(1r,5as,5br,9e,11ar)-eicosahydro-9-(hydroxyimino)-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-3ah-cyclopenta[a]chrysen-3a-yl]amino]carbonyl]-, methyl ester

Structural Information

Molecular Formula
C36H59N3O4S
SMILES
CC(=C)[C@@H]1CCC2(C1C3CCC4[C@]5(CC/C(=N\O)/C(C5CC[C@]4([C@]3(CC2)C)C)(C)C)C)NC(=O)N[C@H](CCSC)C(=O)OC
InChI
InChI=1S/C36H59N3O4S/c1-22(2)23-12-18-36(38-31(41)37-25(15-21-44-9)30(40)43-8)20-19-34(6)24(29(23)36)10-11-27-33(5)16-14-28(39-42)32(3,4)26(33)13-17-35(27,34)7/h23-27,29,42H,1,10-21H2,2-9H3,(H2,37,38,41)/b39-28+/t23-,24?,25+,26?,27?,29?,33-,34-,35+,36?/m0/s1
InChIKey
YFYPCGUHPWLUMK-ANXVZQKVSA-N
Compound name
methyl (2R)-2-[[(1R,5aS,5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamoylamino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

629.4226 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.42988 234.7
[M+Na]+ 652.41182 232.6
[M-H]- 628.41532 233.4
[M+NH4]+ 647.45642 250.0
[M+K]+ 668.38576 229.2
[M+H-H2O]+ 612.41986 230.4
[M+HCOO]- 674.42080 229.4
[M+CH3COO]- 688.43645 274.4
[M+Na-2H]- 650.39727 233.7
[M]+ 629.42205 231.6
[M]- 629.42315 231.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.